2D and 3D Quantitative Structure-Activity Relationship Studies on a Series ofbis-Pyridinium Compounds as Choline Kinase Inhibitors

2006 ◽  
Vol 25 (10) ◽  
pp. 860-872 ◽  
Author(s):  
S. Janardhan ◽  
P. Srivani ◽  
G. Narahari Sastry
Keyword(s):  
Kinase Inhibitors ◽  
Quantitative Structure Activity Relationship ◽  
Structure Activity Relationship ◽  
Activity Relationship ◽  
Choline Kinase ◽  
Quantitative Structure ◽  
Structure Activity ◽  
2D And 3D ◽  
Pyridinium Compounds

scholarly journals Quantitative Structure-Activity Relationship Studies for Potential Rho-Associated Protein Kinase Inhibitors

2016 ◽  
Vol 2016 ◽  
pp. 1-12 ◽  
Author(s):  
Giovanna Cardoso Gajo ◽  
Tamiris Maria de Assis ◽  
Letícia Cristina Assis ◽  
Teodorico Castro Ramalho ◽  
Elaine Fontes Ferreira da Cunha
Keyword(s):  
Protein Kinase ◽  
Kinase Inhibitors ◽  
Quantitative Structure Activity Relationship ◽  
Structure Activity Relationship ◽  
Protein Kinase Inhibitors ◽  
Activity Relationship ◽  
Quantitative Structure ◽  
Qsar Analysis ◽  
Structure Activity ◽  
New Compounds

A series of pyridylthiazole derivatives developed by Lawrence et al. as Rho-associated protein kinase inhibitors were subjected to four-dimensional quantitative structure-activity relationship (4D-QSAR) analysis. The models were generated applying genetic algorithm (GA) optimization combined with partial least squares (PLS) regression. The best model presented validation values ofr2=0.773,qCV2=0.672,rpred2=0.503,Δrm2=0.197,rm test2⁡⁡=0.520,rY-rand2=0.19, andRp2=0.590. Furthermore, analyzing the descriptors it was possible to propose new compounds that predicted higher inhibitory concentration values than the most active compound of the series.

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